
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 07:20:20 2023
Arch:   x86_64
Pid:    715
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.24 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  355 bands from LCAO basis set

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PAu    Pd       Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:22:35  -145.501813
iter:   2 07:23:30  -135.877788  -1.29  -1.20
iter:   3 07:24:24  -129.924688  -1.59  -1.27
iter:   4 07:25:18  -116.820032  -0.62  -1.31
iter:   5 07:26:11  -119.002288  -1.63  -1.70
iter:   6 07:27:04  -116.615218  -1.95  -1.73
iter:   7 07:27:58  -113.722749  -2.05  -1.79
iter:   8 07:28:52  -113.007250  -2.73  -1.97
iter:   9 07:29:45  -112.645026  -2.50  -2.02
iter:  10 07:30:38  -112.400945  -2.57  -2.12
iter:  11 07:31:31  -112.442664c -3.05  -2.22
iter:  12 07:32:25  -112.831250  -3.14  -2.26
iter:  13 07:33:19  -112.112291  -2.94  -2.19
iter:  14 07:34:13  -112.034269  -3.34  -2.46
iter:  15 07:35:06  -112.024423c -3.82  -2.69
iter:  16 07:35:58  -112.015065c -4.01  -2.78
iter:  17 07:36:53  -112.015394c -4.01  -2.95
iter:  18 07:37:45  -112.027196c -4.52  -3.05
iter:  19 07:38:40  -112.011832c -4.80  -2.95
iter:  20 07:39:34  -112.011082c -5.20  -3.21
iter:  21 07:40:28  -112.010388c -4.93  -3.24
iter:  22 07:41:23  -112.010333c -5.37  -3.37
iter:  23 07:42:16  -112.009548c -5.28  -3.44
iter:  24 07:43:10  -112.010418c -5.76  -3.77
iter:  25 07:44:03  -112.009450c -6.04  -3.70
iter:  26 07:44:57  -112.009349c -6.62  -3.90
iter:  27 07:45:51  -112.009306c -6.48  -4.17c
iter:  28 07:46:45  -112.009351c -6.90  -4.30c
iter:  29 07:47:39  -112.009333c -7.12  -4.41c
iter:  30 07:48:32  -112.009335c -7.43c -4.50c

Converged after 30 iterations.

Dipole moment: (-2.688240, -0.315322, 0.088764) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -184.299019
Potential:      +19.370000
External:        +0.000000
XC:             +56.798419
Entropy (-ST):   -2.163862
Local:           -2.796804
--------------------------
Free energy:   -113.091266
Extrapolated:  -112.009335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41574    1.44470
  0   291     -0.37866    1.28461
  0   292     -0.36194    1.20611
  0   293     -0.35487    1.17201

  1   290     -0.36262    1.20937
  1   291     -0.34600    1.12868
  1   292     -0.33318    1.06522
  1   293     -0.31151    0.95699


Fermi level: -0.32012

No gap

Forces in eV/Ang:
  0 Au    0.20451   -0.08787    0.04017
  1 Pd    0.09758    0.09518    0.33250
  2 Pd    0.03274    0.29124    0.02321
  3 Au   -0.01774    0.09726   -0.65108
  4 Pd    0.04642    0.17787   -0.15167
  5 Au    0.03494    0.03279   -0.48969
  6 Pd   -0.26411    0.33355    0.02453
  7 Pd   -0.06098    0.11557    0.10812
  8 Pd    0.18420    0.35985    0.13758
  9 Au   -0.19491   -0.23060    0.02251
 10 Pd    0.03396   -0.02182    0.08832
 11 Pd    0.31001   -0.16122    0.00020
 12 Pd   -0.20510   -0.02115   -0.06793
 13 Pd    0.01462   -0.02008    0.01689
 14 Au   -0.03070    0.32749    0.15976
 15 Pd   -0.22361    0.06227   -0.07745
 16 Pd    0.13372   -0.10220   -0.19694
 17 Au    0.22484   -0.13332   -0.04971
 18 Pd    0.26158   -0.19786    0.19402
 19 Pd    0.14260    0.08430    0.33233
 20 Pd   -0.11371   -0.02942    0.19533
 21 Pd   -0.13468    0.06213    0.01692
 22 Pd    0.01898   -0.01267    0.06519
 23 Au   -0.02089   -0.04315    0.46160
 24 Pd   -0.05179    0.00158    0.23347
 25 Pd   -0.00865   -0.20180   -0.00984
 26 Pd   -0.02900   -0.31148    0.00063
 27 Pd   -0.10408   -0.30595   -0.03699
 28 Pd   -0.13507   -0.14223    0.09664
 29 Pd    0.05030   -0.23551   -0.10566
 30 Pd    0.19722    0.00744   -0.25101
 31 Pd   -0.33962   -0.16819    0.05572
 32 Pd   -0.07333    0.19492   -0.12190
 33 Au   -0.01888   -0.00394    0.02875
 34 Pd    0.36777    0.08455    0.12744
 35 Pd    0.01434    0.00175    0.22249
 36 Pd   -0.21062    0.08737    0.09891
 37 Pd    0.05565    0.18839   -0.27114
 38 Pd   -0.19027   -0.17040   -0.56751

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au       Pd    Pd          
              Pd      Au     Pd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Au             Pd                   
                   Pd     Pd                   
              Pd    Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PAu    Pd       Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.300100   -0.008787   10.073030    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084239    2.207730   10.102264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590674    4.059179   10.890560    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790794    1.841570   10.823131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284291    3.681474   11.692298    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.488311    1.468754   11.658495    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945486    3.330673   12.529143    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170967    1.110663   12.537501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708404    2.966935   13.359673    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875661    0.709677   13.348166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385629    2.562399   14.173973    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618401    0.350246   14.165160    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053971    2.196097   14.977572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281111   -0.002008   14.986055    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789497    1.864592   15.819567    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565039    4.036283   15.795846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498189    1.455254   16.603122    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302133    3.650354   16.617845    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203223    1.079320   17.461443    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986158    3.305748   17.475274    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883780    0.729795   18.280800    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676516    2.937162   18.262958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589298    0.365101   19.087010    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380144    2.560265   19.126652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864135    4.396582   10.092361    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663282    6.574456   10.068030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379332    6.197119   10.888302    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064073    5.831303   11.703766    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753223    5.481307   12.536354    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489846    5.105611   13.335349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196787    4.763537   14.140039    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.630185    6.577817   14.989938    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861981    4.415916   14.972176    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.380345    6.227873   15.806465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111258    5.870353   16.635559    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768165    5.495705   17.464290    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463754    5.137898   18.271157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.182630    4.781631   19.053378    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.952870    6.943965   19.023741    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:49:54  -114.583469  -1.53
iter:   2 07:50:48  -113.903215  -2.11  -2.05
iter:   3 07:51:44  -116.660762  -2.23  -2.09
iter:   4 07:52:38  -112.437973  -2.72  -1.89
iter:   5 07:53:33  -112.401175  -3.16  -2.53
iter:   6 07:54:29  -112.302100c -3.54  -2.53
iter:   7 07:55:24  -112.272503c -3.76  -2.71
iter:   8 07:56:20  -112.256839c -3.67  -2.81
iter:   9 07:57:15  -112.254375c -4.41  -3.00
iter:  10 07:58:11  -112.253113c -4.56  -3.07
iter:  11 07:59:07  -112.250968c -4.66  -3.17
iter:  12 08:00:03  -112.251012c -4.93  -3.29
iter:  13 08:00:59  -112.251711c -5.34  -3.42
iter:  14 08:01:54  -112.250371c -5.24  -3.45
iter:  15 08:02:49  -112.250199c -5.35  -3.65
iter:  16 08:03:44  -112.249568c -5.48  -3.73
iter:  17 08:04:39  -112.249429c -6.18  -3.76
iter:  18 08:05:34  -112.249260c -6.29  -3.86
iter:  19 08:06:29  -112.249118c -6.23  -3.91
iter:  20 08:07:24  -112.249109c -6.34  -3.99
iter:  21 08:08:20  -112.249094c -6.80  -4.17c
iter:  22 08:09:16  -112.249208c -6.76  -4.26c
iter:  23 08:10:12  -112.249226c -7.12  -4.41c
iter:  24 08:11:07  -112.249295c -7.09  -4.51c
iter:  25 08:12:04  -112.249250c -7.38  -4.49c
iter:  26 08:12:59  -112.249243c -7.66c -4.66c

Converged after 26 iterations.

Dipole moment: (-2.674794, -0.069807, 0.054650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.685017
Potential:      +25.678711
External:        +0.000000
XC:             +57.663426
Entropy (-ST):   -2.154941
Local:           -2.828893
--------------------------
Free energy:   -113.326714
Extrapolated:  -112.249243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42536    1.43082
  0   291     -0.39256    1.28849
  0   292     -0.38007    1.23023
  0   293     -0.36520    1.15875

  1   290     -0.37241    1.19369
  1   291     -0.36190    1.14260
  1   292     -0.34817    1.07479
  1   293     -0.32279    0.94807


Fermi level: -0.33318

No gap

Forces in eV/Ang:
  0 Au    0.17529   -0.07079    0.04431
  1 Pd    0.02871    0.03113    0.21989
  2 Pd   -0.02006    0.06916   -0.02195
  3 Au    0.05798   -0.02718   -0.13804
  4 Pd   -0.06445   -0.01519   -0.13914
  5 Au   -0.09783    0.02123   -0.24814
  6 Pd    0.05332   -0.09559    0.05746
  7 Pd   -0.11686    0.01622    0.03109
  8 Pd   -0.03016   -0.12918   -0.10562
  9 Au    0.12543    0.08689   -0.02907
 10 Pd   -0.02611   -0.00768   -0.06737
 11 Pd   -0.00516    0.02445   -0.11310
 12 Pd    0.04266   -0.02607    0.03363
 13 Pd    0.00596    0.02164   -0.02856
 14 Au   -0.12346   -0.04848   -0.04839
 15 Pd    0.04022    0.07880    0.07699
 16 Pd    0.09546    0.01652    0.04878
 17 Au    0.02415   -0.02127    0.09201
 18 Pd    0.13860    0.07582    0.10249
 19 Pd    0.05720    0.02851    0.20906
 20 Pd   -0.00163   -0.01576    0.09918
 21 Pd    0.04092   -0.00628    0.07775
 22 Pd   -0.06463    0.04104   -0.03848
 23 Au   -0.03090    0.07491    0.12375
 24 Pd   -0.02634    0.01344    0.09515
 25 Pd    0.03394   -0.05317    0.00923
 26 Pd   -0.01908    0.03008   -0.03502
 27 Pd   -0.06037    0.04622   -0.15847
 28 Pd   -0.09363   -0.00007    0.01912
 29 Pd    0.09345   -0.00117    0.05751
 30 Pd   -0.00600    0.03368    0.05700
 31 Pd   -0.00547    0.01577    0.03888
 32 Pd   -0.12563   -0.00342    0.03228
 33 Au   -0.02075   -0.02131   -0.01718
 34 Pd    0.05941   -0.02691   -0.12889
 35 Pd    0.08448   -0.06811    0.18923
 36 Pd   -0.06197   -0.05025    0.00903
 37 Pd   -0.06560    0.06248   -0.16892
 38 Pd   -0.08874   -0.09980   -0.23758

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au       Pd    Pd          
              Pd      Au     Pd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Au             Pd                   
                   Pd     Pd                   
              Pd    Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PAu    Pd       Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.325879   -0.019323   10.079274    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089978    2.213702   10.136398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589052    4.074332   10.888487    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797299    1.840625   10.791234    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277691    3.683868   11.672088    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477451    1.472065   11.617266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945606    3.327148   12.536587    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155564    1.115335   12.543773    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709160    2.960019   13.350312    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886032    0.714600   13.345226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383314    2.560965   14.168016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625120    0.349351   14.151655    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054213    2.192483   14.979982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282169    0.000101   14.983043    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774022    1.866551   15.817567    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564551    4.047170   15.803210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512756    1.454809   16.604288    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310338    3.644658   16.627659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225970    1.083694   17.478278    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996365    3.311149   17.508111    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880895    0.727217   18.297269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678217    2.937882   18.272646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582027    0.369704   19.083957    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375958    2.568193   19.152358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859763    4.398225   10.109252    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667132    6.563329   10.068900    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376367    6.193341   10.884134    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054399    5.829585   11.683960    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738843    5.477933   12.540925    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502199    5.099898   13.339718    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200738    4.767736   14.140908    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.621494    6.575721   14.995901    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845239    4.420120   14.973147    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377420    6.225234   15.805093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127058    5.869140   16.623178    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778596    5.487610   17.492159    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451368    5.133963   18.274576    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176110    4.793553   19.026782    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937767    6.928011   18.981931    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:14:22  -113.247071  -2.02
iter:   2 08:15:17  -113.042628  -2.30  -2.21
iter:   3 08:16:13  -112.479861  -3.05  -2.34
iter:   4 08:17:08  -112.429933  -3.56  -2.58
iter:   5 08:18:04  -112.348802c -3.92  -2.65
iter:   6 08:18:59  -112.338982c -4.20  -2.97
iter:   7 08:19:54  -112.334141c -4.32  -3.09
iter:   8 08:20:50  -112.333317c -4.67  -3.25
iter:   9 08:21:45  -112.332818c -4.90  -3.36
iter:  10 08:22:41  -112.332941c -5.02  -3.46
iter:  11 08:23:36  -112.333988c -5.41  -3.63
iter:  12 08:24:30  -112.332694c -5.50  -3.42
iter:  13 08:25:26  -112.332500c -5.78  -3.74
iter:  14 08:26:21  -112.332331c -5.82  -3.90
iter:  15 08:27:18  -112.332183c -6.09  -4.08c
iter:  16 08:28:14  -112.332050c -6.47  -4.20c
iter:  17 08:29:11  -112.332122c -6.81  -4.31c
iter:  18 08:30:09  -112.331985c -6.96  -4.28c
iter:  19 08:31:05  -112.332021c -6.98  -4.37c
iter:  20 08:32:01  -112.332059c -7.25  -4.60c
iter:  21 08:32:57  -112.332078c -7.44c -4.70c

Converged after 21 iterations.

Dipole moment: (-2.677079, 0.848771, -0.057122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.432051
Potential:      +27.029539
External:        +0.000000
XC:             +57.946435
Entropy (-ST):   -2.138622
Local:           -2.806690
--------------------------
Free energy:   -113.401389
Extrapolated:  -112.332078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43144    1.42117
  0   291     -0.39948    1.28149
  0   292     -0.38997    1.23719
  0   293     -0.37106    1.14619

  1   290     -0.38089    1.19388
  1   291     -0.37171    1.14936
  1   292     -0.35425    1.06308
  1   293     -0.32844    0.93420


Fermi level: -0.34162

No gap

Forces in eV/Ang:
  0 Au    0.10944   -0.01610   -0.00365
  1 Pd    0.00864   -0.01080    0.10592
  2 Pd   -0.03381   -0.00273    0.00437
  3 Au    0.02967   -0.04570   -0.04959
  4 Pd   -0.05367   -0.02875   -0.04702
  5 Au   -0.02397    0.00206   -0.14824
  6 Pd    0.03292   -0.08659    0.07268
  7 Pd   -0.06051   -0.01855    0.03389
  8 Pd   -0.01221   -0.06632   -0.05444
  9 Au    0.02408    0.00121   -0.05915
 10 Pd   -0.03513    0.01933   -0.05017
 11 Pd   -0.01294    0.06183   -0.05818
 12 Pd    0.00729   -0.00459    0.05053
 13 Pd   -0.00655    0.04674   -0.02577
 14 Au    0.03039   -0.03072    0.02871
 15 Pd   -0.01089   -0.05957    0.01477
 16 Pd   -0.00048    0.02964    0.04596
 17 Au   -0.01789   -0.02461    0.00538
 18 Pd    0.04778    0.10050    0.03304
 19 Pd    0.04252    0.00469    0.11295
 20 Pd    0.05403   -0.00848    0.04565
 21 Pd    0.05467   -0.06877    0.02498
 22 Pd   -0.05850    0.04079   -0.07921
 23 Au   -0.02043    0.04383    0.02837
 24 Pd    0.00022   -0.02729    0.03475
 25 Pd    0.05706    0.03450    0.05126
 26 Pd   -0.01409    0.07455   -0.04887
 27 Pd   -0.06478    0.05588   -0.06742
 28 Pd    0.01979    0.06402    0.04032
 29 Pd   -0.00701    0.03732    0.02645
 30 Pd   -0.05545   -0.00356    0.01660
 31 Pd    0.03329   -0.00221    0.00962
 32 Pd    0.02393   -0.07099    0.07067
 33 Au    0.03195    0.04854   -0.00188
 34 Pd   -0.03759   -0.01937   -0.18244
 35 Pd    0.04319   -0.04646    0.07654
 36 Pd    0.02073   -0.03317    0.01356
 37 Pd   -0.09510    0.03164   -0.05137
 38 Pd   -0.05063   -0.02203   -0.05449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   PAu                         
             Pd                    Pd          
              Pd      Au     Pd                
        Pd             Pd            Pd        
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PAu    Pd       Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.355035   -0.026817   10.081468    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094790    2.215511   10.169825    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583687    4.083543   10.888805    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803931    1.834605   10.762598    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267698    3.682876   11.655439    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470467    1.474028   11.572378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946818    3.317395   12.550923    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139833    1.115788   12.552886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710290    2.952668   13.340619    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890448    0.713010   13.335280    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377520    2.563168   14.159426    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.630098    0.356298   14.137870    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052343    2.190194   14.987709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281729    0.007854   14.978217    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772970    1.867359   15.823789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559300    4.042539   15.806901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519738    1.457757   16.608921    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313768    3.636818   16.631145    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245275    1.097969   17.492207    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008713    3.315026   17.542188    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886648    0.724552   18.313069    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685340    2.928291   18.280168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570631    0.377498   19.071471    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370994    2.577153   19.172665    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857504    4.394539   10.124066    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677275    6.561841   10.077087    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372695    6.199015   10.875043    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039329    5.833127   11.665985    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734932    5.484651   12.550285    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506132    5.100215   13.343780    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196392    4.768742   14.140019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.618577    6.572109   15.000311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842091    4.413391   14.982718    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381131    6.231870   15.804759    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132184    5.866962   16.592227    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789189    5.477556   17.517152    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.447153    5.128722   18.279378    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159791    4.805480   19.005440    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921735    6.916468   18.950362    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:34:20  -112.994766  -2.09
iter:   2 08:35:16  -113.468623  -2.41  -2.30
iter:   3 08:36:15  -113.370028  -2.75  -2.25
iter:   4 08:37:12  -112.401251  -3.33  -2.21
iter:   5 08:38:08  -112.389048  -4.09  -2.93
iter:   6 08:39:05  -112.383694c -4.35  -3.02
iter:   7 08:40:02  -112.380272c -4.42  -3.11
iter:   8 08:40:59  -112.378362c -4.68  -3.25
iter:   9 08:41:56  -112.377538c -5.00  -3.39
iter:  10 08:42:53  -112.378352c -5.02  -3.53
iter:  11 08:43:50  -112.377570c -5.56  -3.63
iter:  12 08:44:46  -112.377583c -5.71  -3.64
iter:  13 08:45:43  -112.377415c -5.76  -3.83
iter:  14 08:46:39  -112.377278c -6.08  -4.04c
iter:  15 08:47:36  -112.377202c -6.17  -4.14c
iter:  16 08:48:32  -112.377136c -6.62  -4.24c
iter:  17 08:49:28  -112.377143c -6.86  -4.33c
iter:  18 08:50:24  -112.377053c -6.91  -4.38c
iter:  19 08:51:20  -112.377124c -7.20  -4.30c
iter:  20 08:52:18  -112.377147c -7.31  -4.57c
iter:  21 08:53:14  -112.377182c -7.45c -4.66c

Converged after 21 iterations.

Dipole moment: (-2.589354, 1.444691, -0.130420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.640721
Potential:      +27.972135
External:        +0.000000
XC:             +58.146106
Entropy (-ST):   -2.121333
Local:           -2.794036
--------------------------
Free energy:   -113.437849
Extrapolated:  -112.377182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43770    1.40649
  0   291     -0.40983    1.28403
  0   292     -0.39767    1.22718
  0   293     -0.37759    1.13012

  1   290     -0.39071    1.19395
  1   291     -0.38370    1.16001
  1   292     -0.36079    1.04681
  1   293     -0.33278    0.90706


Fermi level: -0.35142

No gap

Forces in eV/Ang:
  0 Au    0.04428    0.00030   -0.03561
  1 Pd   -0.00115   -0.02303   -0.00284
  2 Pd   -0.02871   -0.03823    0.01007
  3 Au    0.00719   -0.01711   -0.00080
  4 Pd   -0.02555    0.00302    0.02172
  5 Au    0.04364   -0.01313   -0.05981
  6 Pd    0.01940    0.00927    0.05453
  7 Pd   -0.02793   -0.02226    0.01894
  8 Pd   -0.02489   -0.02335   -0.03681
  9 Au   -0.00795    0.03060    0.03994
 10 Pd   -0.02563    0.03221   -0.03087
 11 Pd   -0.02688    0.04367   -0.02186
 12 Pd    0.03811   -0.00492    0.03716
 13 Pd   -0.00682    0.00032    0.00239
 14 Au    0.00525   -0.06461   -0.00952
 15 Pd    0.03923   -0.02030   -0.00790
 16 Pd    0.00866    0.02339    0.01352
 17 Au   -0.04269    0.02288   -0.04333
 18 Pd   -0.01088    0.02273    0.00362
 19 Pd   -0.00302    0.01702    0.03208
 20 Pd    0.01532   -0.02094    0.00900
 21 Pd    0.03778   -0.02816    0.03481
 22 Pd    0.00605    0.00670   -0.02821
 23 Au    0.00776    0.00103   -0.01722
 24 Pd    0.01342   -0.02183    0.02588
 25 Pd    0.02160    0.03812    0.01840
 26 Pd    0.01230    0.03498   -0.04141
 27 Pd   -0.01280   -0.00215    0.01071
 28 Pd   -0.00345    0.01194    0.03157
 29 Pd   -0.03558    0.05596    0.00495
 30 Pd   -0.03273   -0.01070   -0.04165
 31 Pd    0.04676    0.01033    0.03427
 32 Pd    0.05533   -0.05362    0.02984
 33 Au   -0.00840   -0.02597   -0.02212
 34 Pd   -0.02999   -0.01456   -0.07143
 35 Pd   -0.01709    0.01330   -0.01588
 36 Pd    0.04354   -0.01045   -0.01409
 37 Pd   -0.05853    0.02074    0.00908
 38 Pd   -0.03279    0.01441    0.02009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Pd              
                         Pd                    
                   PAu                         
             Pd                    Pd          
              Pd      Au     Pd                
        Pd             Pd            Pd        
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                Pd     Pd       Pd             
           Au    Au                            
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.367902   -0.029037   10.077974    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096136    2.213634   10.178514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579172    4.082221   10.890028    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806375    1.831629   10.753608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262464    3.683709   11.653444    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474001    1.473057   11.553037    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948740    3.317479   12.560748    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132420    1.113736   12.557535    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707946    2.948976   13.334099    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890425    0.716242   13.338343    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373268    2.567384   14.153934    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628917    0.362430   14.131839    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056205    2.188884   14.993642    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280918    0.009340   14.977509    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772306    1.860504   15.823986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562611    4.040120   15.806863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523372    1.460867   16.610962    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310235    3.637539   16.626926    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249539    1.103052   17.496746    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011568    3.318399   17.555223    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889053    0.721243   18.318579    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691020    2.923342   18.286492    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568944    0.379968   19.065762    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370747    2.579270   19.177049    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858336    4.391309   10.131621    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681960    6.565010   10.080828    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373297    6.203256   10.868049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034178    5.832555   11.662726    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732489    5.486699   12.556394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503387    5.106184   13.345120    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192370    4.767898   14.134104    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622365    6.572169   15.005875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847059    4.406379   14.987827    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.380492    6.229628   15.801945    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131413    5.864920   16.577473    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789672    5.476898   17.522036    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450407    5.126477   18.278967    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149399    4.811439   19.000310    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.913347    6.914700   18.942992    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:54:40  -112.460777  -2.84
iter:   2 08:55:36  -113.169267  -3.14  -2.79
iter:   3 08:56:33  -112.425813  -3.44  -2.27
iter:   4 08:57:28  -112.391587  -4.28  -2.94
iter:   5 08:58:24  -112.390611c -4.90  -3.35
iter:   6 08:59:20  -112.389818c -4.95  -3.40
iter:   7 09:00:16  -112.389077c -5.12  -3.54
iter:   8 09:01:12  -112.389481c -5.64  -3.70
iter:   9 09:02:07  -112.388789c -5.79  -3.73
iter:  10 09:03:03  -112.388672c -5.78  -3.81
iter:  11 09:03:58  -112.388568c -6.16  -4.03c
iter:  12 09:04:55  -112.388543c -6.44  -4.13c
iter:  13 09:05:52  -112.388533c -6.52  -4.23c
iter:  14 09:06:48  -112.388447c -6.78  -4.38c
iter:  15 09:07:44  -112.388521c -7.10  -4.38c
iter:  16 09:08:40  -112.388480c -7.30  -4.44c
iter:  17 09:09:36  -112.388503c -7.33  -4.51c
iter:  18 09:10:33  -112.388506c -7.65c -4.58c

Converged after 18 iterations.

Dipole moment: (-2.521371, 1.549174, -0.143891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.956779
Potential:      +28.207426
External:        +0.000000
XC:             +58.196866
Entropy (-ST):   -2.116421
Local:           -2.777809
--------------------------
Free energy:   -113.446716
Extrapolated:  -112.388506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43926    1.39877
  0   291     -0.41383    1.28677
  0   292     -0.39970    1.22067
  0   293     -0.37976    1.12404

  1   290     -0.39425    1.19460
  1   291     -0.38817    1.16519
  1   292     -0.36335    1.04259
  1   293     -0.33384    0.89548


Fermi level: -0.35482

No gap

Forces in eV/Ang:
  0 Au    0.01819   -0.01334   -0.02543
  1 Pd   -0.00416   -0.00379   -0.00250
  2 Pd   -0.00411   -0.00544    0.00962
  3 Au   -0.00044   -0.01475    0.01785
  4 Pd   -0.00607    0.00834    0.01903
  5 Au    0.03649   -0.01679   -0.02511
  6 Pd   -0.00861    0.00277   -0.00006
  7 Pd    0.00883   -0.00471    0.00387
  8 Pd    0.00334    0.00060   -0.01776
  9 Au   -0.02727    0.00520    0.00047
 10 Pd   -0.00650    0.00954   -0.01759
 11 Pd   -0.00128    0.01784   -0.00983
 12 Pd   -0.01160    0.00824    0.02674
 13 Pd   -0.00032   -0.00568    0.01472
 14 Au    0.03700   -0.00834    0.04244
 15 Pd   -0.01072   -0.03151   -0.00139
 16 Pd   -0.01208   -0.00281   -0.00859
 17 Au    0.00496    0.00777   -0.02763
 18 Pd   -0.02273    0.00420   -0.00506
 19 Pd   -0.00702    0.00606    0.00225
 20 Pd    0.00611   -0.00348    0.00174
 21 Pd   -0.00218    0.00271   -0.00655
 22 Pd    0.00774   -0.00704   -0.01731
 23 Au    0.02011   -0.00197   -0.02270
 24 Pd    0.00722    0.00048    0.01822
 25 Pd    0.01168    0.01018    0.03150
 26 Pd   -0.00198    0.00519   -0.01227
 27 Pd    0.01054   -0.00037    0.00333
 28 Pd    0.00797    0.01226    0.01335
 29 Pd   -0.03784    0.03102   -0.03286
 30 Pd   -0.00609   -0.00294   -0.02453
 31 Pd   -0.00384   -0.00451    0.02999
 32 Pd    0.03586   -0.01499    0.02517
 33 Au    0.01612    0.00008   -0.01275
 34 Pd   -0.01569   -0.01071    0.00211
 35 Pd   -0.01361    0.00525   -0.02329
 36 Pd    0.00616    0.00218   -0.01241
 37 Pd   -0.02014    0.00743    0.01089
 38 Pd   -0.01471    0.00510    0.02279

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Pd              
                         Pd                    
                   PAu                         
             Pd                    Pd          
              Pd      Au     Pd                
        Pd             Pd            Pd        
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                Pd     Pd       Pd             
           Au    Au                            
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.374091   -0.031619   10.074080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096036    2.212836   10.181216    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577469    4.081465   10.891430    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807191    1.828895   10.753274    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260120    3.684884   11.654780    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.479055    1.470761   11.544147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948442    3.317356   12.563336    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131224    1.112701   12.559245    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707584    2.947418   13.329681    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887630    0.718262   13.339091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371292    2.569581   14.150009    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628338    0.366319   14.128578    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055963    2.189495   14.998658    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280716    0.009021   14.979108    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.776185    1.857410   15.829113    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562371    4.035982   15.807097    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523182    1.461350   16.610624    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310079    3.638692   16.622848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248239    1.105159   17.497638    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011552    3.320121   17.559533    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890373    0.719922   18.320544    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692319    2.922531   18.287579    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569266    0.379830   19.062035    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373144    2.579886   19.175658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859346    4.390695   10.136188    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684703    6.566828   10.085761    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373123    6.205122   10.864644    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034088    5.832640   11.661622    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732421    5.488722   12.559611    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498351    5.111658   13.341535    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190585    4.767499   14.129875    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622848    6.571758   15.011271    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852193    4.402756   14.992420    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382246    6.228890   15.799514    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129453    5.862897   16.573676    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788423    5.477120   17.521057    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451709    5.125955   18.277261    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144041    4.814072   18.999722    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.909070    6.914481   18.943127    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:11:55  -112.399723  -3.39
iter:   2 09:12:52  -112.412175  -4.16  -3.24
iter:   3 09:13:47  -112.411778c -4.45  -3.02
iter:   4 09:14:44  -112.392513c -4.99  -3.05
iter:   5 09:15:39  -112.392260c -5.54  -3.66
iter:   6 09:16:36  -112.392195c -5.66  -3.72
iter:   7 09:17:32  -112.392185c -5.73  -3.85
iter:   8 09:18:27  -112.392123c -6.08  -4.02c
iter:   9 09:19:24  -112.392635c -6.29  -4.16c
iter:  10 09:20:19  -112.391998c -6.41  -3.91
iter:  11 09:21:15  -112.391991c -6.72  -4.29c
iter:  12 09:22:11  -112.391968c -7.04  -4.45c
iter:  13 09:23:07  -112.391958c -7.22  -4.52c
iter:  14 09:24:04  -112.391958c -7.33  -4.68c
iter:  15 09:24:59  -112.391958c -7.53c -4.83c

Converged after 15 iterations.

Dipole moment: (-2.356796, 1.679482, -0.159095) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.776010
Potential:      +28.050019
External:        +0.000000
XC:             +58.177962
Entropy (-ST):   -2.116062
Local:           -2.785898
--------------------------
Free energy:   -113.449989
Extrapolated:  -112.391958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43890    1.39443
  0   291     -0.41479    1.28806
  0   292     -0.39984    1.21814
  0   293     -0.38013    1.12252

  1   290     -0.39546    1.19719
  1   291     -0.38903    1.16609
  1   292     -0.36382    1.04158
  1   293     -0.33385    0.89220


Fermi level: -0.35550

No gap

Forces in eV/Ang:
  0 Au    0.01358   -0.01596   -0.01512
  1 Pd    0.00160    0.00050    0.00403
  2 Pd    0.00048   -0.00755   -0.00088
  3 Au    0.00271   -0.00115    0.01270
  4 Pd   -0.00052    0.00842    0.00863
  5 Au    0.01604   -0.00880   -0.01423
  6 Pd   -0.00574    0.00498    0.00380
  7 Pd    0.00351    0.00165    0.00359
  8 Pd    0.00338    0.00047   -0.00359
  9 Au   -0.01332    0.01462    0.02293
 10 Pd   -0.00442    0.00543   -0.01139
 11 Pd    0.00376    0.00367   -0.01649
 12 Pd    0.00422   -0.00012    0.00729
 13 Pd   -0.00309   -0.00451    0.00708
 14 Au    0.00208   -0.00030    0.00933
 15 Pd    0.00688   -0.00428   -0.01347
 16 Pd    0.00715   -0.00312   -0.01334
 17 Au   -0.00007    0.00213   -0.00922
 18 Pd   -0.01575   -0.00412    0.00643
 19 Pd   -0.00774   -0.00138    0.00241
 20 Pd   -0.00276    0.00022    0.00355
 21 Pd    0.00167    0.00856    0.00604
 22 Pd    0.00416    0.00287   -0.01220
 23 Au    0.01305   -0.00356   -0.02111
 24 Pd    0.00974   -0.00734    0.01597
 25 Pd    0.00169   -0.00098    0.01679
 26 Pd    0.00439    0.00136   -0.00258
 27 Pd    0.00772    0.00455    0.00009
 28 Pd   -0.00388   -0.00025    0.01963
 29 Pd   -0.01780    0.01309   -0.00704
 30 Pd    0.00187    0.00743   -0.01442
 31 Pd   -0.00109    0.00031    0.01325
 32 Pd    0.00373   -0.00987    0.00269
 33 Au    0.00221   -0.01214   -0.01828
 34 Pd    0.00086   -0.00243    0.01011
 35 Pd   -0.00984    0.00467   -0.00764
 36 Pd   -0.00664   -0.00042   -0.01574
 37 Pd   -0.00815   -0.00213    0.00198
 38 Pd   -0.00665    0.00357    0.00583

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.676    18.675   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.880   102.880   1.4% ||
Hamiltonian:                                18.735     0.062   0.0% |
 Atomic:                                     6.403     5.245   0.1% |
  XC Correction:                             1.158     1.158   0.0% |
 Calculate atomic Hamiltonians:              7.364     7.364   0.1% |
 Communicate:                                0.310     0.310   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.540     4.540   0.1% |
LCAO initialization:                        64.289     0.444   0.0% |
 LCAO eigensolver:                           5.369     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.361     0.361   0.0% |
  Orbital Layouts:                           0.272     0.272   0.0% |
  Potential matrix:                          4.625     4.625   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              56.942    56.942   0.8% |
 Set positions (LCAO WFS):                   1.534     0.357   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.743     0.743   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.555     0.555   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                7253.117   314.742   4.2% |-|
 Davidson:                                6115.049  1319.258  17.6% |------|
  Apply H:                                 505.540   495.556   6.6% |--|
   HMM T:                                    9.984     9.984   0.1% |
  Subspace diag:                          1022.443     0.043   0.0% |
   calc_h_matrix:                          703.800   191.286   2.6% ||
    Apply H:                               512.514   502.429   6.7% |--|
     HMM T:                                 10.085    10.085   0.1% |
   diagonalize:                             23.931    23.931   0.3% |
   rotate_psi:                             294.669   294.669   3.9% |-|
  calc. matrices:                         2239.033  1225.839  16.4% |------|
   Apply H:                               1013.194   993.528  13.3% |----|
    HMM T:                                  19.666    19.666   0.3% |
  diagonalize:                             434.777   434.777   5.8% |-|
  rotate_psi:                              593.998   593.998   7.9% |--|
 Density:                                  463.511     0.007   0.0% |
  Atomic density matrices:                   1.503     1.503   0.0% |
  Mix:                                     181.523   181.523   2.4% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          280.349   280.341   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              334.492     1.438   0.0% |
  Atomic:                                   71.926    44.797   0.6% |
   XC Correction:                           27.128    27.128   0.4% |
  Calculate atomic Hamiltonians:           154.531   154.531   2.1% ||
  Communicate:                               5.364     5.364   0.1% |
  Poisson:                                   1.199     1.199   0.0% |
  XC 3D grid:                              100.035   100.035   1.3% ||
 Orthonormalize:                            25.324     0.003   0.0% |
  calc_s_matrix:                             4.185     4.185   0.1% |
  inverse-cholesky:                          0.564     0.564   0.0% |
  projections:                              13.824    13.824   0.2% |
  rotate_psi_s:                              6.748     6.748   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.663    38.663   0.5% |
-------------------------------------------------------------------
Total:                                              7496.944 100.0%

Memory usage: 957.15 MiB
Date: Mon Mar 27 09:25:17 2023
